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	hartrees
Energy at 0K	-832.988274
Energy at 298.15K
HF Energy	-832.988274
Nuclear repulsion energy	141.783408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	245	234	4.61	13.02	0.61	0.76
2	A	309	295	22.66	11.26	0.70	0.82
3	A	639	611	3.01	15.26	0.20	0.33
4	A	936	894	5.86	12.58	0.57	0.73
5	A	1254	1197	1.35	26.16	0.70	0.82
6	A	1520	1451	7.30	21.00	0.74	0.85
7	A	2727	2604	2.19	105.30	0.16	0.27
8	A	3115	2974	5.92	88.18	0.11	0.20
9	B	275	262	50.46	2.10	0.75	0.86
10	B	738	704	15.87	0.15	0.75	0.86
11	B	752	718	15.11	11.11	0.75	0.86
12	B	1041	994	28.58	7.60	0.75	0.86
13	B	1306	1248	11.46	4.88	0.75	0.86
14	B	2726	2603	5.13	82.48	0.75	0.86
15	B	3171	3028	0.28	65.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.787
S2	0.000	1.539	-0.182
S3	0.000	-1.539	-0.182
H4	0.880	-0.052	1.430
H5	-0.880	0.052	1.430
H6	1.105	1.253	-0.888
H7	-1.105	-1.253	-0.888

	C1	S2	S3	H4	H5	H6	H7
C1		1.8189	1.8189	1.0906	1.0906	2.3659	2.3659
S2	1.8189		3.0787	2.4297	2.3629	1.3424	3.0849
S3	1.8189	3.0787		2.3629	2.4297	3.0849	1.3424
H4	1.0906	2.4297	2.3629		1.7624	2.6694	3.2793
H5	1.0906	2.3629	2.4297	1.7624		3.2793	2.6694
H6	2.3659	1.3424	3.0849	2.6694	3.2793		3.3412
H7	2.3659	3.0849	1.3424	3.2793	2.6694	3.3412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.719	C1	S3	H7	95.719
S2	C1	S3	115.621	S2	C1	H4	110.746
S2	C1	H5	105.875	S3	C1	H4	105.875
S3	C1	H5	110.746	H4	C1	H5	107.798

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B1B95/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.771
2	S	-0.046
3	S	-0.046
4	H	0.278
5	H	0.278
6	H	0.153
7	H	0.153

	x	y	z	Total
	0.000	0.000	0.398	0.398
CHELPG
AIM
ESP

	x	y	z
x	4.925	0.012	0.000
y	0.012	7.364	0.000
z	0.000	0.000	5.025

<r²>	114.868
(<r²>)^1/2	10.718

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)